pao_param_linpot Module Reference

Common framework for a linear parametrization of the potential. More...

Functions/Subroutines
subroutine, public	pao_param_init_linpot (pao, qs_env)
	Initialize the linear potential parametrization.
subroutine, public	pao_param_finalize_linpot (pao)
	Finalize the linear potential parametrization.
subroutine, public	pao_param_count_linpot (pao, qs_env, ikind, nparams)
	Returns the number of potential terms for given atomic kind.
subroutine, public	pao_calc_ab_linpot (pao, qs_env, ls_scf_env, gradient, penalty, forces)
	Takes current matrix_X and calculates the matrices A and B.
subroutine, public	pao_param_initguess_linpot (pao, qs_env)
	Calculate initial guess for matrix_X.

Detailed Description

Common framework for a linear parametrization of the potential.

Author

Ole Schuett

Function/Subroutine Documentation

pao_param_init_linpot()

subroutine, public pao_param_linpot::pao_param_init_linpot	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Initialize the linear potential parametrization.

Parameters

pao	...
qs_env	...

Definition at line 60 of file pao_param_linpot.F.

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pao_param_finalize_linpot()

subroutine, public pao_param_linpot::pao_param_finalize_linpot

(

type(pao_env_type), pointer

pao

)

Finalize the linear potential parametrization.

Parameters

pao

...

Definition at line 294 of file pao_param_linpot.F.

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pao_param_count_linpot()

subroutine, public pao_param_linpot::pao_param_count_linpot	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ikind,
		integer, intent(out)	nparams
	)

Returns the number of potential terms for given atomic kind.

Parameters

pao	...
qs_env	...
ikind	...
nparams	...

Definition at line 314 of file pao_param_linpot.F.

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pao_calc_ab_linpot()

subroutine, public pao_param_linpot::pao_calc_ab_linpot	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		logical, intent(in)	gradient,
		real(dp), intent(inout), optional	penalty,
		real(dp), dimension(:, :), intent(inout), optional	forces
	)

Takes current matrix_X and calculates the matrices A and B.

Parameters

pao	...
qs_env	...
ls_scf_env	...
gradient	...
penalty	...
forces	...

Definition at line 355 of file pao_param_linpot.F.

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pao_param_initguess_linpot()

subroutine, public pao_param_linpot::pao_param_initguess_linpot	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Calculate initial guess for matrix_X.

Parameters

pao	...
qs_env	...

Definition at line 594 of file pao_param_linpot.F.

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